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De novo Design of SARS-CoV-2 Main Protease Inhibitors.

ABSTRACT: The COVID-19 pandemic prompted many scientists to investigate remedies against SARS-CoV-2 and related viruses that are likely to appear in the future. As the main protease of the virus, M^Pro, is highly conserved among coronaviruses, it has emerged as a prime target for developing inhibitors. Using a combination of virtual screening and molecular modeling, we identified small molecules that were easily accessible and could be quickly diversified. Biochemical assays confirmed a class of pyridones as low micromolar non-covalent inhibitors of the viral main protease.

SUBMITTER: Fischer C

PROVIDER: S-EPMC8916680 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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De novo Design of SARS-CoV-2 Main Protease Inhibitors.

Fischer Christian C Vepřek Nynke A NA Peitsinis Zisis Z Rühmann Klaus-Peter KP Yang Chao C Spradlin Jessica N JN Dovala Dustin D Nomura Daniel K DK Zhang Yingkai Y Trauner Dirk D

Synlett : accounts and rapid communications in synthetic organic chemistry 20210810 5

The COVID-19 pandemic prompted many scientists to investigate remedies against SARS-CoV-2 and related viruses that are likely to appear in the future. As the main protease of the virus, M<sup>Pro</sup>, is highly conserved among coronaviruses, it has emerged as a prime target for developing inhibitors. Using a combination of virtual screening and molecular modeling, we identified small molecules that were easily accessible and could be quickly diversified. Biochemical assays confirmed a class of ...[more]

PMID: 35282568

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